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AURORAFEINCHEMIE-ZINC04083891

 MMsINC code: MMs00467604
Type: Neutral
Formula: C15H20N2O
SMILES:   O=C1N2C(C3C4N(CCC3)CCCC4C2)=CC=C1
InChI:   InChI=1/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/t11-,12+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=86.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -1.86745  SlogP: 1.7729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171727  Sterimol/B1: 2.88478  Sterimol/B2: 3.2451  Sterimol/B3: 4.02416
  Sterimol/B4: 6.05831  Sterimol/L: 11.8381 
 
 Surface and Volume Properties
  Accessible surface: 428.187  Positive charged surface: 311.405  Negative charged surface: 116.782  Volume: 241.25
  Hydrophobic surface: 384.849  Hydrophilic surface: 43.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00467605
AURORAFEINCHEMIE-ZINC04083891